(5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(2-fluoro-4-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 668374
• 分子式: C25H27FN2O2
• 平均质量: 406.4924832
• 单一同位素质量: 406.20565633
• SMILES: C1(=O)[C@@]23N([C@H](c4c(cc(cc4)OC)F)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: COc1ccc(c(c1)F)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H27FN2O2/c1-30-20-7-8-21(22(26)14-20)23-13-18-15-27(24(29)25(18)9-4-10-28(23)25)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-8,14,18-19,23H,4,9-13,15H2,1H3/t18-,23-,25-/m0/s1
• InChIKey: UTFAFTGQGQVZJT-WYRQLCSISA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(2-fluoro-4-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(2-fluoro-4-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-(2-fluoro-4-methoxyphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5716069
• LogD (pH = 7.4): 3.2843301
• Log P: 3.7785602
• 摩尔折射率: 113.8303 cm^3
• 极化性: 44.00242 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2